matterviz 0.3.4 → 0.3.6

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (852) hide show
  1. package/.vscode/launch.json +13 -0
  2. package/.vscodeignore +7 -0
  3. package/dist/assets/STLExporter-BpTH3YHE.js +8 -0
  4. package/dist/assets/browser-DdDecX_W.js +1 -0
  5. package/dist/assets/export-qgn-H9y6.js +2 -0
  6. package/dist/assets/main-DiKYzti2.css +1 -0
  7. package/dist/assets/moyo_wasm_bg-0ocwg7xY.wasm +0 -0
  8. package/dist/extension.js +31293 -0
  9. package/dist/src/lib/FilePicker.svelte +360 -0
  10. package/dist/src/lib/MillerIndexInput.svelte +66 -0
  11. package/dist/src/lib/api/mp.ts +26 -0
  12. package/dist/src/lib/api/optimade.ts +204 -0
  13. package/dist/src/lib/app.css +247 -0
  14. package/dist/src/lib/brillouin/BrillouinZone.svelte +549 -0
  15. package/dist/src/lib/brillouin/BrillouinZoneControls.svelte +144 -0
  16. package/dist/src/lib/brillouin/BrillouinZoneExportPane.svelte +146 -0
  17. package/dist/src/lib/brillouin/BrillouinZoneInfoPane.svelte +146 -0
  18. package/dist/src/lib/brillouin/BrillouinZoneScene.svelte +476 -0
  19. package/dist/src/lib/brillouin/BrillouinZoneTooltip.svelte +92 -0
  20. package/dist/src/lib/brillouin/compute.ts +529 -0
  21. package/dist/src/lib/brillouin/index.ts +8 -0
  22. package/dist/src/lib/brillouin/types.ts +51 -0
  23. package/dist/src/lib/chempot-diagram/ChemPotDiagram.svelte +327 -0
  24. package/dist/src/lib/chempot-diagram/ChemPotDiagram2D.svelte +846 -0
  25. package/dist/src/lib/chempot-diagram/ChemPotDiagram3D.svelte +3193 -0
  26. package/dist/src/lib/chempot-diagram/async-compute.svelte.ts +94 -0
  27. package/dist/src/lib/chempot-diagram/chempot-worker.ts +11 -0
  28. package/dist/src/lib/chempot-diagram/color.ts +42 -0
  29. package/dist/src/lib/chempot-diagram/compute.ts +1014 -0
  30. package/dist/src/lib/chempot-diagram/index.ts +6 -0
  31. package/dist/src/lib/chempot-diagram/pointer.ts +56 -0
  32. package/dist/src/lib/chempot-diagram/temperature.ts +77 -0
  33. package/dist/src/lib/chempot-diagram/types.ts +130 -0
  34. package/dist/src/lib/colors/index.ts +249 -0
  35. package/dist/src/lib/composition/BarChart.svelte +297 -0
  36. package/dist/src/lib/composition/BubbleChart.svelte +218 -0
  37. package/dist/src/lib/composition/Composition.svelte +165 -0
  38. package/dist/src/lib/composition/Formula.svelte +268 -0
  39. package/dist/src/lib/composition/FormulaFilter.svelte +1257 -0
  40. package/dist/src/lib/composition/PieChart.svelte +323 -0
  41. package/dist/src/lib/composition/format.ts +155 -0
  42. package/dist/src/lib/composition/index.ts +37 -0
  43. package/dist/src/lib/composition/parse.ts +605 -0
  44. package/dist/src/lib/constants.ts +134 -0
  45. package/dist/src/lib/controls.ts +42 -0
  46. package/dist/src/lib/convex-hull/ConvexHull.svelte +157 -0
  47. package/dist/src/lib/convex-hull/ConvexHull2D.svelte +825 -0
  48. package/dist/src/lib/convex-hull/ConvexHull3D.svelte +1801 -0
  49. package/dist/src/lib/convex-hull/ConvexHull4D.svelte +1398 -0
  50. package/dist/src/lib/convex-hull/ConvexHullControls.svelte +535 -0
  51. package/dist/src/lib/convex-hull/ConvexHullInfoPane.svelte +125 -0
  52. package/dist/src/lib/convex-hull/ConvexHullStats.svelte +929 -0
  53. package/dist/src/lib/convex-hull/ConvexHullTooltip.svelte +131 -0
  54. package/dist/src/lib/convex-hull/GasPressureControls.svelte +247 -0
  55. package/dist/src/lib/convex-hull/StructurePopup.svelte +151 -0
  56. package/dist/src/lib/convex-hull/TemperatureSlider.svelte +140 -0
  57. package/dist/src/lib/convex-hull/barycentric-coords.ts +246 -0
  58. package/dist/src/lib/convex-hull/demo-temperature.ts +63 -0
  59. package/dist/src/lib/convex-hull/gas-thermodynamics.ts +405 -0
  60. package/dist/src/lib/convex-hull/helpers.ts +932 -0
  61. package/dist/src/lib/convex-hull/index.ts +202 -0
  62. package/dist/src/lib/convex-hull/thermodynamics.ts +2192 -0
  63. package/dist/src/lib/convex-hull/types.ts +267 -0
  64. package/dist/src/lib/coordination/CoordinationBarPlot.svelte +311 -0
  65. package/dist/src/lib/coordination/calc-coordination.ts +93 -0
  66. package/dist/src/lib/coordination/index.ts +9 -0
  67. package/dist/src/lib/effects.svelte.ts +48 -0
  68. package/dist/src/lib/element/BohrAtom.svelte +147 -0
  69. package/dist/src/lib/element/ElementHeading.svelte +26 -0
  70. package/dist/src/lib/element/ElementPhoto.svelte +57 -0
  71. package/dist/src/lib/element/ElementStats.svelte +80 -0
  72. package/dist/src/lib/element/ElementTile.svelte +484 -0
  73. package/dist/src/lib/element/data.json.gz.d.ts +4 -0
  74. package/dist/src/lib/element/data.ts +14 -0
  75. package/dist/src/lib/element/index.ts +8 -0
  76. package/dist/src/lib/element/types.ts +62 -0
  77. package/dist/src/lib/feedback/ClickFeedback.svelte +58 -0
  78. package/dist/src/lib/feedback/DragOverlay.svelte +42 -0
  79. package/dist/src/lib/feedback/index.ts +4 -0
  80. package/dist/src/lib/fermi-surface/FermiSlice.svelte +189 -0
  81. package/dist/src/lib/fermi-surface/FermiSurface.svelte +600 -0
  82. package/dist/src/lib/fermi-surface/FermiSurfaceControls.svelte +448 -0
  83. package/dist/src/lib/fermi-surface/FermiSurfaceScene.svelte +794 -0
  84. package/dist/src/lib/fermi-surface/FermiSurfaceTooltip.svelte +111 -0
  85. package/dist/src/lib/fermi-surface/compute.ts +728 -0
  86. package/dist/src/lib/fermi-surface/constants.ts +32 -0
  87. package/dist/src/lib/fermi-surface/export.ts +64 -0
  88. package/dist/src/lib/fermi-surface/index.ts +14 -0
  89. package/dist/src/lib/fermi-surface/marching-cubes.ts +3 -0
  90. package/dist/src/lib/fermi-surface/parse.ts +574 -0
  91. package/dist/src/lib/fermi-surface/symmetry.ts +56 -0
  92. package/dist/src/lib/fermi-surface/types.ts +159 -0
  93. package/dist/src/lib/heatmap-matrix/HeatmapMatrix.svelte +1545 -0
  94. package/dist/src/lib/heatmap-matrix/HeatmapMatrixControls.svelte +225 -0
  95. package/dist/src/lib/heatmap-matrix/index.ts +167 -0
  96. package/dist/src/lib/heatmap-matrix/shared.ts +7 -0
  97. package/dist/src/lib/icons.ts +650 -0
  98. package/dist/src/lib/index.ts +61 -0
  99. package/dist/src/lib/io/decompress.ts +92 -0
  100. package/dist/src/lib/io/export.ts +385 -0
  101. package/dist/src/lib/io/fetch.ts +46 -0
  102. package/dist/src/lib/io/file-drop.ts +51 -0
  103. package/dist/src/lib/io/index.ts +7 -0
  104. package/dist/src/lib/io/is-binary.ts +24 -0
  105. package/dist/src/lib/io/types.ts +8 -0
  106. package/dist/src/lib/io/url-drop.ts +141 -0
  107. package/dist/src/lib/isosurface/Isosurface.svelte +285 -0
  108. package/dist/src/lib/isosurface/IsosurfaceControls.svelte +277 -0
  109. package/dist/src/lib/isosurface/index.ts +7 -0
  110. package/dist/src/lib/isosurface/parse.ts +656 -0
  111. package/dist/src/lib/isosurface/slice.ts +175 -0
  112. package/dist/src/lib/isosurface/types.ts +309 -0
  113. package/dist/src/lib/labels.ts +320 -0
  114. package/dist/src/lib/layout/FullscreenToggle.svelte +50 -0
  115. package/dist/src/lib/layout/InfoCard.svelte +120 -0
  116. package/dist/src/lib/layout/InfoTag.svelte +185 -0
  117. package/dist/src/lib/layout/PropertyFilter.svelte +246 -0
  118. package/dist/src/lib/layout/SettingsSection.svelte +148 -0
  119. package/dist/src/lib/layout/SubpageGrid.svelte +82 -0
  120. package/dist/src/lib/layout/fullscreen.ts +65 -0
  121. package/dist/src/lib/layout/index.ts +11 -0
  122. package/dist/src/lib/layout/json-tree/JsonNode.svelte +548 -0
  123. package/dist/src/lib/layout/json-tree/JsonTree.svelte +1230 -0
  124. package/dist/src/lib/layout/json-tree/JsonValue.svelte +334 -0
  125. package/dist/src/lib/layout/json-tree/index.ts +3 -0
  126. package/dist/src/lib/layout/json-tree/types.ts +126 -0
  127. package/dist/src/lib/layout/json-tree/utils.ts +682 -0
  128. package/dist/src/lib/marching-cubes.ts +614 -0
  129. package/dist/src/lib/math.ts +1081 -0
  130. package/dist/src/lib/overlays/ContextMenu.svelte +162 -0
  131. package/dist/src/lib/overlays/CopyButton.svelte +45 -0
  132. package/dist/src/lib/overlays/DragControlTab.svelte +98 -0
  133. package/dist/src/lib/overlays/DraggablePane.svelte +487 -0
  134. package/dist/src/lib/overlays/InfoPaneCards.svelte +149 -0
  135. package/dist/src/lib/overlays/index.ts +3 -0
  136. package/dist/src/lib/periodic-table/PeriodicTable.svelte +469 -0
  137. package/dist/src/lib/periodic-table/PeriodicTableControls.svelte +557 -0
  138. package/dist/src/lib/periodic-table/PropertySelect.svelte +37 -0
  139. package/dist/src/lib/periodic-table/index.ts +12 -0
  140. package/dist/src/lib/phase-diagram/IsobaricBinaryPhaseDiagram.svelte +1086 -0
  141. package/dist/src/lib/phase-diagram/PhaseDiagramControls.svelte +444 -0
  142. package/dist/src/lib/phase-diagram/PhaseDiagramEditorPane.svelte +126 -0
  143. package/dist/src/lib/phase-diagram/PhaseDiagramExportPane.svelte +184 -0
  144. package/dist/src/lib/phase-diagram/PhaseDiagramTooltip.svelte +391 -0
  145. package/dist/src/lib/phase-diagram/TdbInfoPanel.svelte +203 -0
  146. package/dist/src/lib/phase-diagram/build-diagram.ts +186 -0
  147. package/dist/src/lib/phase-diagram/colors.ts +58 -0
  148. package/dist/src/lib/phase-diagram/diagram-input.ts +40 -0
  149. package/dist/src/lib/phase-diagram/index.ts +13 -0
  150. package/dist/src/lib/phase-diagram/parse.ts +348 -0
  151. package/dist/src/lib/phase-diagram/svg-to-diagram.ts +1023 -0
  152. package/dist/src/lib/phase-diagram/types.ts +144 -0
  153. package/dist/src/lib/phase-diagram/utils.ts +775 -0
  154. package/dist/src/lib/plot/AxisLabel.svelte +51 -0
  155. package/dist/src/lib/plot/BarPlot.svelte +2113 -0
  156. package/dist/src/lib/plot/BarPlotControls.svelte +66 -0
  157. package/dist/src/lib/plot/BinnedScatterPlot.svelte +1114 -0
  158. package/dist/src/lib/plot/ColorBar.svelte +721 -0
  159. package/dist/src/lib/plot/ColorScaleSelect.svelte +54 -0
  160. package/dist/src/lib/plot/ElementScatter.svelte +63 -0
  161. package/dist/src/lib/plot/FillArea.svelte +223 -0
  162. package/dist/src/lib/plot/Histogram.svelte +1558 -0
  163. package/dist/src/lib/plot/HistogramControls.svelte +212 -0
  164. package/dist/src/lib/plot/InteractiveAxisLabel.svelte +96 -0
  165. package/dist/src/lib/plot/Line.svelte +84 -0
  166. package/dist/src/lib/plot/PlotAxis.svelte +169 -0
  167. package/dist/src/lib/plot/PlotControls.svelte +537 -0
  168. package/dist/src/lib/plot/PlotLegend.svelte +569 -0
  169. package/dist/src/lib/plot/PlotTooltip.svelte +67 -0
  170. package/dist/src/lib/plot/PortalSelect.svelte +253 -0
  171. package/dist/src/lib/plot/ReferenceLine3D.svelte +156 -0
  172. package/dist/src/lib/plot/ReferencePlane.svelte +175 -0
  173. package/dist/src/lib/plot/ScatterPlot.svelte +2778 -0
  174. package/dist/src/lib/plot/ScatterPlot3D.svelte +529 -0
  175. package/dist/src/lib/plot/ScatterPlot3DControls.svelte +437 -0
  176. package/dist/src/lib/plot/ScatterPlot3DScene.svelte +912 -0
  177. package/dist/src/lib/plot/ScatterPlotControls.svelte +306 -0
  178. package/dist/src/lib/plot/ScatterPoint.svelte +182 -0
  179. package/dist/src/lib/plot/SpacegroupBarPlot.svelte +293 -0
  180. package/dist/src/lib/plot/Surface3D.svelte +197 -0
  181. package/dist/src/lib/plot/ZeroLines.svelte +97 -0
  182. package/dist/src/lib/plot/ZoomRect.svelte +23 -0
  183. package/dist/src/lib/plot/adaptive-density.ts +316 -0
  184. package/dist/src/lib/plot/auto-place.ts +184 -0
  185. package/dist/src/lib/plot/axis-utils.ts +122 -0
  186. package/dist/src/lib/plot/binned-scatter-types.ts +83 -0
  187. package/dist/src/lib/plot/data-cleaning.ts +1069 -0
  188. package/dist/src/lib/plot/data-transform.ts +69 -0
  189. package/dist/src/lib/plot/defaults.ts +9 -0
  190. package/dist/src/lib/plot/fill-utils.ts +494 -0
  191. package/dist/src/lib/plot/hover-lock.svelte.ts +60 -0
  192. package/dist/src/lib/plot/index.ts +53 -0
  193. package/dist/src/lib/plot/interactions.ts +119 -0
  194. package/dist/src/lib/plot/layout.ts +425 -0
  195. package/dist/src/lib/plot/reference-line.ts +426 -0
  196. package/dist/src/lib/plot/scales.ts +654 -0
  197. package/dist/src/lib/plot/svg.ts +23 -0
  198. package/dist/src/lib/plot/types.ts +1144 -0
  199. package/dist/src/lib/plot/utils/label-placement.ts +541 -0
  200. package/dist/src/lib/plot/utils/series-visibility.ts +140 -0
  201. package/dist/src/lib/plot/utils.ts +11 -0
  202. package/dist/src/lib/rdf/RdfPlot.svelte +247 -0
  203. package/dist/src/lib/rdf/calc-rdf.ts +167 -0
  204. package/dist/src/lib/rdf/index.ts +27 -0
  205. package/dist/src/lib/sanitize.ts +126 -0
  206. package/dist/src/lib/settings.ts +1479 -0
  207. package/dist/src/lib/spectral/Bands.svelte +1040 -0
  208. package/dist/src/lib/spectral/BandsAndDos.svelte +134 -0
  209. package/dist/src/lib/spectral/BrillouinBandsDos.svelte +252 -0
  210. package/dist/src/lib/spectral/Dos.svelte +697 -0
  211. package/dist/src/lib/spectral/helpers.ts +1381 -0
  212. package/dist/src/lib/spectral/index.ts +8 -0
  213. package/dist/src/lib/spectral/types.ts +112 -0
  214. package/dist/src/lib/state.svelte.ts +64 -0
  215. package/dist/src/lib/structure/Arrow.svelte +72 -0
  216. package/dist/src/lib/structure/AtomLegend.svelte +815 -0
  217. package/dist/src/lib/structure/Bond.svelte +140 -0
  218. package/dist/src/lib/structure/CanvasTooltip.svelte +33 -0
  219. package/dist/src/lib/structure/CellSelect.svelte +349 -0
  220. package/dist/src/lib/structure/Cylinder.svelte +45 -0
  221. package/dist/src/lib/structure/Lattice.svelte +196 -0
  222. package/dist/src/lib/structure/Structure.svelte +2248 -0
  223. package/dist/src/lib/structure/StructureControls.svelte +1273 -0
  224. package/dist/src/lib/structure/StructureExportPane.svelte +252 -0
  225. package/dist/src/lib/structure/StructureInfoPane.svelte +737 -0
  226. package/dist/src/lib/structure/StructureScene.svelte +2255 -0
  227. package/dist/src/lib/structure/atom-properties.ts +316 -0
  228. package/dist/src/lib/structure/bond-order-perception.ts +447 -0
  229. package/dist/src/lib/structure/bonding.ts +944 -0
  230. package/dist/src/lib/structure/export.ts +861 -0
  231. package/dist/src/lib/structure/index.ts +291 -0
  232. package/dist/src/lib/structure/label-placement.ts +130 -0
  233. package/dist/src/lib/structure/measure.ts +45 -0
  234. package/dist/src/lib/structure/parse.ts +1705 -0
  235. package/dist/src/lib/structure/partial-occupancy.ts +183 -0
  236. package/dist/src/lib/structure/pbc.ts +164 -0
  237. package/dist/src/lib/structure/supercell.ts +226 -0
  238. package/dist/src/lib/structure/validation.ts +11 -0
  239. package/dist/src/lib/symmetry/SymmetryStats.svelte +226 -0
  240. package/dist/src/lib/symmetry/WyckoffTable.svelte +120 -0
  241. package/dist/src/lib/symmetry/cell-transform.ts +118 -0
  242. package/dist/src/lib/symmetry/index.ts +348 -0
  243. package/dist/src/lib/symmetry/spacegroups.ts +404 -0
  244. package/dist/src/lib/table/HeatmapTable.svelte +1833 -0
  245. package/dist/src/lib/table/ToggleMenu.svelte +385 -0
  246. package/dist/src/lib/table/index.ts +139 -0
  247. package/dist/src/lib/theme/ThemeControl.svelte +53 -0
  248. package/dist/src/lib/theme/index.ts +107 -0
  249. package/dist/src/lib/theme/themes.mjs +297 -0
  250. package/dist/src/lib/time.ts +71 -0
  251. package/dist/src/lib/tooltip/TooltipContent.svelte +58 -0
  252. package/dist/src/lib/tooltip/index.ts +2 -0
  253. package/dist/src/lib/tooltip/types.ts +13 -0
  254. package/dist/src/lib/trajectory/Trajectory.svelte +1545 -0
  255. package/dist/src/lib/trajectory/TrajectoryError.svelte +128 -0
  256. package/dist/src/lib/trajectory/TrajectoryExportPane.svelte +357 -0
  257. package/dist/src/lib/trajectory/TrajectoryInfoPane.svelte +313 -0
  258. package/dist/src/lib/trajectory/constants.ts +7 -0
  259. package/dist/src/lib/trajectory/extract.ts +196 -0
  260. package/dist/src/lib/trajectory/format-detect.ts +96 -0
  261. package/dist/src/lib/trajectory/frame-reader.ts +456 -0
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  263. package/dist/src/lib/trajectory/index.ts +218 -0
  264. package/dist/src/lib/trajectory/parse/ase.ts +109 -0
  265. package/dist/src/lib/trajectory/parse/hdf5.ts +173 -0
  266. package/dist/src/lib/trajectory/parse/index.ts +411 -0
  267. package/dist/src/lib/trajectory/parse/lammps.ts +215 -0
  268. package/dist/src/lib/trajectory/parse/vasp.ts +102 -0
  269. package/dist/src/lib/trajectory/parse/xyz.ts +143 -0
  270. package/dist/src/lib/trajectory/plotting.ts +599 -0
  271. package/dist/src/lib/trajectory/types.ts +13 -0
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  273. package/dist/src/lib/xrd/XrdPlot.svelte +615 -0
  274. package/dist/src/lib/xrd/broadening.ts +130 -0
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  276. package/dist/src/lib/xrd/index.ts +38 -0
  277. package/dist/src/lib/xrd/parse.ts +858 -0
  278. package/dist/webview.js +29421 -0
  279. package/icon.png +0 -0
  280. package/license +1 -1
  281. package/matterviz-0.3.2.vsix +0 -0
  282. package/matterviz-0.3.4.vsix +0 -0
  283. package/matterviz-0.3.5.vsix +0 -0
  284. package/package.json +1461 -231
  285. package/readme.md +171 -98
  286. package/scripts/sync-config.ts +101 -0
  287. package/src/declarations.d.ts +2 -0
  288. package/src/extension.ts +972 -0
  289. package/src/node-io.ts +65 -0
  290. package/src/types.ts +17 -0
  291. package/src/webview/JsonBrowser.svelte +1079 -0
  292. package/src/webview/PlotPanel.svelte +346 -0
  293. package/src/webview/detect.ts +444 -0
  294. package/src/webview/main.ts +764 -0
  295. package/src/webview/plot-utils.ts +250 -0
  296. package/test-fixtures/all-viz-types.json.gz +0 -0
  297. package/test-fixtures/plot-demo-data.json.gz +0 -0
  298. package/tests/detect.test.ts +604 -0
  299. package/tests/extension.test.ts +2041 -0
  300. package/tests/node-io.test.ts +39 -0
  301. package/tests/plot-utils.test.ts +302 -0
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  304. package/tests/webview.test.ts +231 -0
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  313. package/dist/MillerIndexInput.svelte +0 -66
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  315. package/dist/api/mp.d.ts +0 -6
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  317. package/dist/api/optimade.d.ts +0 -45
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  320. package/dist/brillouin/BrillouinZone.svelte +0 -543
  321. package/dist/brillouin/BrillouinZone.svelte.d.ts +0 -83
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  660. package/dist/plot/fill-utils.js +0 -337
  661. package/dist/plot/hover-lock.svelte.d.ts +0 -14
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  663. package/dist/plot/index.d.ts +0 -43
  664. package/dist/plot/index.js +0 -37
  665. package/dist/plot/interactions.d.ts +0 -12
  666. package/dist/plot/interactions.js +0 -100
  667. package/dist/plot/layout.d.ts +0 -60
  668. package/dist/plot/layout.js +0 -230
  669. package/dist/plot/reference-line.d.ts +0 -60
  670. package/dist/plot/reference-line.js +0 -316
  671. package/dist/plot/scales.d.ts +0 -48
  672. package/dist/plot/scales.js +0 -484
  673. package/dist/plot/svg.d.ts +0 -1
  674. package/dist/plot/svg.js +0 -11
  675. package/dist/plot/types.d.ts +0 -863
  676. package/dist/plot/types.js +0 -103
  677. package/dist/plot/utils/label-placement.d.ts +0 -47
  678. package/dist/plot/utils/label-placement.js +0 -256
  679. package/dist/plot/utils/series-visibility.d.ts +0 -9
  680. package/dist/plot/utils/series-visibility.js +0 -67
  681. package/dist/plot/utils.d.ts +0 -1
  682. package/dist/plot/utils.js +0 -14
  683. package/dist/rdf/RdfPlot.svelte +0 -247
  684. package/dist/rdf/RdfPlot.svelte.d.ts +0 -27
  685. package/dist/rdf/calc-rdf.d.ts +0 -4
  686. package/dist/rdf/calc-rdf.js +0 -111
  687. package/dist/rdf/index.d.ts +0 -23
  688. package/dist/rdf/index.js +0 -2
  689. package/dist/sanitize.d.ts +0 -4
  690. package/dist/sanitize.js +0 -107
  691. package/dist/settings.d.ts +0 -253
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  693. package/dist/spectral/Bands.svelte +0 -1040
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  695. package/dist/spectral/BandsAndDos.svelte +0 -128
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  697. package/dist/spectral/BrillouinBandsDos.svelte +0 -248
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  699. package/dist/spectral/Dos.svelte +0 -697
  700. package/dist/spectral/Dos.svelte.d.ts +0 -29
  701. package/dist/spectral/helpers.d.ts +0 -117
  702. package/dist/spectral/helpers.js +0 -1023
  703. package/dist/spectral/index.d.ts +0 -6
  704. package/dist/spectral/index.js +0 -7
  705. package/dist/spectral/types.d.ts +0 -84
  706. package/dist/spectral/types.js +0 -2
  707. package/dist/state.svelte.d.ts +0 -25
  708. package/dist/state.svelte.js +0 -45
  709. package/dist/structure/Arrow.svelte +0 -72
  710. package/dist/structure/Arrow.svelte.d.ts +0 -15
  711. package/dist/structure/AtomLegend.svelte +0 -798
  712. package/dist/structure/AtomLegend.svelte.d.ts +0 -34
  713. package/dist/structure/Bond.svelte +0 -140
  714. package/dist/structure/Bond.svelte.d.ts +0 -9
  715. package/dist/structure/CanvasTooltip.svelte +0 -33
  716. package/dist/structure/CanvasTooltip.svelte.d.ts +0 -12
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  718. package/dist/structure/CellSelect.svelte.d.ts +0 -13
  719. package/dist/structure/Cylinder.svelte +0 -45
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  721. package/dist/structure/Lattice.svelte +0 -196
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  723. package/dist/structure/Structure.svelte +0 -1857
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  727. package/dist/structure/StructureExportPane.svelte +0 -251
  728. package/dist/structure/StructureExportPane.svelte.d.ts +0 -17
  729. package/dist/structure/StructureInfoPane.svelte +0 -434
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  825. package/dist/xrd/XrdPlot.svelte.d.ts +0 -28
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  834. /package/dist/{EmptyState.svelte → src/lib/EmptyState.svelte} +0 -0
  835. /package/dist/{Icon.svelte → src/lib/Icon.svelte} +0 -0
  836. /package/dist/{chempot-diagram → src/lib/chempot-diagram}/ChemPotScene3D.svelte +0 -0
  837. /package/dist/{colors → src/lib/colors}/alloy-colors.json +0 -0
  838. /package/dist/{colors → src/lib/colors}/dark-mode-colors.json +0 -0
  839. /package/dist/{colors → src/lib/colors}/jmol-colors.json +0 -0
  840. /package/dist/{colors → src/lib/colors}/muted-colors.json +0 -0
  841. /package/dist/{colors → src/lib/colors}/pastel-colors.json +0 -0
  842. /package/dist/{colors → src/lib/colors}/vesta-colors.json +0 -0
  843. /package/dist/{element → src/lib/element}/Nucleus.svelte +0 -0
  844. /package/dist/{element → src/lib/element}/data.json +0 -0
  845. /package/dist/{element → src/lib/element}/data.json.gz +0 -0
  846. /package/dist/{element → src/lib/element}/data.schema.json +0 -0
  847. /package/dist/{element-image-urls.json → src/lib/element-image-urls.json} +0 -0
  848. /package/dist/{feedback → src/lib/feedback}/Spinner.svelte +0 -0
  849. /package/dist/{feedback → src/lib/feedback}/StatusMessage.svelte +0 -0
  850. /package/dist/{periodic-table → src/lib/periodic-table}/TableInset.svelte +0 -0
  851. /package/dist/{plot → src/lib/plot}/ReferenceLine.svelte +0 -0
  852. /package/dist/{xrd → src/lib/xrd}/atomic_scattering_params.json +0 -0
@@ -0,0 +1,529 @@
1
+ <script
2
+ lang="ts"
3
+ generics="Metadata extends Record<string, unknown> = Record<string, unknown>"
4
+ >
5
+ import type { D3ColorSchemeName, D3InterpolateName } from '$lib/colors'
6
+ import { FullscreenToggle } from '$lib/layout'
7
+ import type { Vec2, Vec3 } from '$lib/math'
8
+ import { ColorBar, PlotLegend } from '$lib/plot'
9
+ import { get_series_color } from '$lib/plot/data-transform'
10
+ import type { Sides } from '$lib/plot/layout'
11
+ import type {
12
+ AxisConfig3D,
13
+ CameraProjection3D,
14
+ ControlsConfig3D,
15
+ DataSeries3D,
16
+ DisplayConfig3D,
17
+ InternalPoint3D,
18
+ LegendConfig,
19
+ RefLine3D,
20
+ RefPlane,
21
+ ScaleType,
22
+ Scatter3DHandlerEvent,
23
+ StyleOverrides3D,
24
+ Surface3DConfig,
25
+ } from '$lib/plot/types'
26
+ import { Canvas } from '@threlte/core'
27
+ import * as extras from '@threlte/extras'
28
+ import { onMount } from 'svelte'
29
+ import type { ComponentProps, Snippet } from 'svelte'
30
+ import type { HTMLAttributes } from 'svelte/elements'
31
+ import { SvelteMap, SvelteSet } from 'svelte/reactivity'
32
+ import type { Camera, Scene } from 'three'
33
+ import { create_color_scale } from './scales'
34
+ import ScatterPlot3DControls from './ScatterPlot3DControls.svelte'
35
+ import ScatterPlot3DScene from './ScatterPlot3DScene.svelte'
36
+
37
+ let {
38
+ // Data props
39
+ series = [],
40
+ surfaces = [],
41
+ ref_lines = [],
42
+ ref_planes = [],
43
+ // Axis configuration (initial values)
44
+ x_axis: x_axis_init = {},
45
+ y_axis: y_axis_init = {},
46
+ z_axis: z_axis_init = {},
47
+ // Display settings (initial value)
48
+ display: display_init = {
49
+ show_axes: true,
50
+ show_grid: true,
51
+ show_axis_labels: true,
52
+ },
53
+ styles = {},
54
+ // Color and size scaling
55
+ color_scale = {
56
+ type: `linear` as ScaleType,
57
+ scheme: `interpolateViridis` as D3InterpolateName,
58
+ value_range: undefined,
59
+ },
60
+ color_bar = {},
61
+ size_scale = {
62
+ type: `linear` as ScaleType,
63
+ radius_range: [0.05, 0.2],
64
+ value_range: undefined,
65
+ },
66
+ // Legend
67
+ legend = {},
68
+ // Camera settings
69
+ camera_position = $bindable([8, 8, 8]),
70
+ camera_projection: camera_projection_init = `perspective` as CameraProjection3D,
71
+ auto_rotate: auto_rotate_init = 0,
72
+ rotation_damping = 0,
73
+ fov = 50,
74
+ min_zoom = 0.1,
75
+ max_zoom = 100,
76
+ rotate_speed = 1,
77
+ zoom_speed = 2,
78
+ pan_speed = 2,
79
+ // Lighting
80
+ ambient_light = 0.6,
81
+ directional_light = 0.8,
82
+ // Rendering quality
83
+ sphere_segments = 16,
84
+ // Gizmo
85
+ gizmo = true,
86
+ // Controls
87
+ controls: controls_init = {},
88
+ // State
89
+ hovered = $bindable(false),
90
+ tooltip_point = $bindable(null),
91
+ // Callbacks
92
+ on_point_click,
93
+ on_point_hover,
94
+ on_series_visibility_change,
95
+ // Fullscreen
96
+ fullscreen = $bindable(false),
97
+ fullscreen_toggle = true,
98
+ // Binding refs
99
+ wrapper = $bindable(),
100
+ scene = $bindable(),
101
+ camera = $bindable(),
102
+ orbit_controls = $bindable(),
103
+ // Snippets
104
+ tooltip,
105
+ children,
106
+ header_controls,
107
+ controls_extra,
108
+ ...rest
109
+ }: HTMLAttributes<HTMLDivElement> & {
110
+ series?: DataSeries3D<Metadata>[]
111
+ surfaces?: Surface3DConfig[]
112
+ ref_lines?: RefLine3D[]
113
+ ref_planes?: RefPlane[]
114
+ x_axis?: AxisConfig3D
115
+ y_axis?: AxisConfig3D
116
+ z_axis?: AxisConfig3D
117
+ display?: DisplayConfig3D
118
+ styles?: StyleOverrides3D
119
+ color_scale?: {
120
+ type?: ScaleType
121
+ scheme?: D3ColorSchemeName | D3InterpolateName
122
+ value_range?: [number, number]
123
+ } | D3InterpolateName
124
+ color_bar?: ComponentProps<typeof ColorBar> & { margin?: number | Sides } | null
125
+ size_scale?: {
126
+ type?: ScaleType
127
+ radius_range?: [number, number]
128
+ value_range?: [number, number]
129
+ }
130
+ legend?: LegendConfig | null
131
+ camera_position?: Vec3
132
+ camera_projection?: CameraProjection3D
133
+ auto_rotate?: number
134
+ rotation_damping?: number
135
+ fov?: number
136
+ min_zoom?: number
137
+ max_zoom?: number
138
+ rotate_speed?: number
139
+ zoom_speed?: number
140
+ pan_speed?: number
141
+ ambient_light?: number
142
+ directional_light?: number
143
+ sphere_segments?: number
144
+ gizmo?: boolean | ComponentProps<typeof extras.Gizmo>
145
+ controls?: ControlsConfig3D
146
+ hovered?: boolean
147
+ tooltip_point?: InternalPoint3D<Metadata> | null
148
+ on_point_click?: (data: Scatter3DHandlerEvent<Metadata>) => void
149
+ on_point_hover?: (data: Scatter3DHandlerEvent<Metadata> | null) => void
150
+ on_series_visibility_change?: (series_idx: number, visible: boolean) => void
151
+ fullscreen?: boolean
152
+ fullscreen_toggle?: boolean
153
+ wrapper?: HTMLDivElement
154
+ scene?: Scene
155
+ camera?: Camera
156
+ orbit_controls?: ComponentProps<typeof extras.OrbitControls>[`ref`]
157
+ tooltip?: Snippet<[Scatter3DHandlerEvent<Metadata>]>
158
+ children?: Snippet<[{ height: number; width: number; fullscreen: boolean }]>
159
+ header_controls?: Snippet<
160
+ [{ height: number; width: number; fullscreen: boolean }]
161
+ >
162
+ controls_extra?: Snippet
163
+ } = $props()
164
+
165
+ let [width, height] = $state([0, 0])
166
+
167
+ // Track mounted state to avoid SSR/hydration mismatch with Canvas
168
+ let mounted = $state(false)
169
+ onMount(() => mounted = true)
170
+
171
+ const series_visibility_keys = $derived.by((): string[] => {
172
+ const id_counts = new Map<string | number, number>()
173
+ for (const srs of series) {
174
+ if (srs?.id !== undefined && srs.id !== ``) {
175
+ id_counts.set(srs.id, (id_counts.get(srs.id) ?? 0) + 1)
176
+ }
177
+ }
178
+ return series.map((srs, idx) => {
179
+ if (srs?.id === undefined || srs.id === ``) return JSON.stringify([`idx`, idx])
180
+ return id_counts.get(srs.id) === 1
181
+ ? JSON.stringify([`id`, srs.id])
182
+ : JSON.stringify([`duplicate-id`, idx, srs.id])
183
+ })
184
+ })
185
+
186
+ // User overrides merged with series.visible defaults.
187
+ // Prefer explicit ids; id-less and duplicate-id series get index-qualified keys.
188
+ const visibility_overrides = new SvelteMap<string, boolean>()
189
+ let series_visibility_key_set = $derived(new SvelteSet(series_visibility_keys))
190
+ $effect(() => {
191
+ for (const key of visibility_overrides.keys()) {
192
+ if (!series_visibility_key_set.has(key)) visibility_overrides.delete(key)
193
+ }
194
+ })
195
+ let series_visibility = $derived(
196
+ series.map((srs, idx) =>
197
+ visibility_overrides.get(series_visibility_keys[idx]) ?? srs?.visible ?? true
198
+ ),
199
+ )
200
+
201
+ // Local state for controls (initialized from props, owned by this component)
202
+ const axis_defaults = { format: `.3~g`, scale_type: `linear` as const }
203
+ let x_axis = $derived({ label: `X`, ...axis_defaults, ...x_axis_init })
204
+ let y_axis = $derived({ label: `Y`, ...axis_defaults, ...y_axis_init })
205
+ let z_axis = $derived({ label: `Z`, ...axis_defaults, ...z_axis_init })
206
+ let display = $derived({
207
+ show_axes: true,
208
+ show_grid: true,
209
+ show_axis_labels: true,
210
+ ...display_init,
211
+ })
212
+ let camera_projection = $derived(camera_projection_init)
213
+ let auto_rotate = $derived(auto_rotate_init)
214
+ let controls = $derived({ show: true, open: false, ...controls_init })
215
+
216
+ // Normalize color_scale to always be an object
217
+ let normalized_color_scale = $derived(
218
+ typeof color_scale === `string`
219
+ ? { type: `linear` as const, scheme: color_scale }
220
+ : color_scale,
221
+ )
222
+
223
+ // Collect all color values for color bar
224
+ let all_color_values = $derived(
225
+ series.filter(Boolean).flatMap((srs) =>
226
+ srs.color_values?.filter((val): val is number => val != null) ?? []
227
+ ),
228
+ )
229
+
230
+ let auto_color_range = $derived.by((): [number, number] => {
231
+ if (all_color_values.length === 0) return [0, 1]
232
+ let [min, max] = [Infinity, -Infinity]
233
+ for (const val of all_color_values) {
234
+ if (val < min) min = val
235
+ if (val > max) max = val
236
+ }
237
+ return [min, max]
238
+ })
239
+
240
+ let color_scale_fn = $derived(
241
+ create_color_scale(normalized_color_scale, auto_color_range),
242
+ )
243
+
244
+ // Legend data
245
+ let legend_data = $derived(
246
+ series.map((srs, series_idx) => {
247
+ const is_visible = series_visibility[series_idx] ?? true
248
+ const label = srs?.label ?? `Series ${series_idx + 1}`
249
+ const series_color = get_series_color(series_idx)
250
+
251
+ return {
252
+ series_idx,
253
+ label,
254
+ visible: is_visible,
255
+ display_style: {
256
+ symbol_type: `Circle` as const,
257
+ symbol_color: srs?.point_style
258
+ ? (Array.isArray(srs.point_style)
259
+ ? srs.point_style[0]?.fill
260
+ : srs.point_style?.fill) ??
261
+ series_color
262
+ : series_color,
263
+ },
264
+ has_explicit_label: Boolean(srs?.label),
265
+ legend_group: srs?.legend_group,
266
+ }
267
+ }),
268
+ )
269
+
270
+ // Compute gizmo props - move up when color bar is shown
271
+ let has_color_bar = $derived(color_bar && all_color_values.length > 0)
272
+ let computed_gizmo = $derived.by(() => {
273
+ if (gizmo === false) return false
274
+ const base_offset = { left: 5, bottom: has_color_bar ? 70 : 5 }
275
+ // className enables CSS targeting for z-index and pointer-events
276
+ const base = {
277
+ background: { enabled: false },
278
+ offset: base_offset,
279
+ className: `scatter3d-gizmo`,
280
+ }
281
+ if (gizmo === true) return base
282
+ // Merge user-provided gizmo config, preserving scatter3d-gizmo class
283
+ const merged_class = `scatter3d-gizmo ${gizmo.className ?? ``}`.trim()
284
+ return {
285
+ ...base,
286
+ ...gizmo,
287
+ offset: { ...base_offset, ...gizmo.offset },
288
+ className: merged_class,
289
+ }
290
+ })
291
+
292
+ function toggle_series_visibility(idx: number) {
293
+ const visible = !series_visibility[idx]
294
+ visibility_overrides.set(series_visibility_keys[idx], visible)
295
+ on_series_visibility_change?.(idx, visible)
296
+ }
297
+
298
+ // Handle point hover
299
+ function handle_point_hover(data: Scatter3DHandlerEvent<Metadata> | null) {
300
+ hovered = data !== null
301
+ tooltip_point = data?.point ?? null
302
+ on_point_hover?.(data)
303
+ }
304
+ </script>
305
+
306
+ <svelte:window
307
+ onkeydown={(event) => {
308
+ if (event.key === `Escape` && fullscreen) {
309
+ event.preventDefault()
310
+ fullscreen = false
311
+ }
312
+ }}
313
+ />
314
+
315
+ <div
316
+ bind:this={wrapper}
317
+ bind:clientWidth={width}
318
+ bind:clientHeight={height}
319
+ {...rest}
320
+ class="scatter-3d {rest.class ?? ``}"
321
+ class:fullscreen
322
+ >
323
+ {#if width && height}
324
+ <div class="header-controls">
325
+ {@render header_controls?.({ height, width, fullscreen })}
326
+ {#if fullscreen_toggle}
327
+ <FullscreenToggle bind:fullscreen />
328
+ {/if}
329
+ </div>
330
+
331
+ <!-- Prevent Canvas from rendering during SSR to avoid hydration mismatch -->
332
+ {#if mounted && typeof WebGLRenderingContext !== `undefined`}
333
+ <Canvas>
334
+ <ScatterPlot3DScene
335
+ {series}
336
+ {series_visibility}
337
+ {surfaces}
338
+ {ref_lines}
339
+ {ref_planes}
340
+ {x_axis}
341
+ {y_axis}
342
+ {z_axis}
343
+ {display}
344
+ {styles}
345
+ color_scale={normalized_color_scale}
346
+ {size_scale}
347
+ {camera_position}
348
+ {camera_projection}
349
+ {auto_rotate}
350
+ {rotation_damping}
351
+ {fov}
352
+ {min_zoom}
353
+ {max_zoom}
354
+ {rotate_speed}
355
+ {zoom_speed}
356
+ {pan_speed}
357
+ {ambient_light}
358
+ {directional_light}
359
+ {sphere_segments}
360
+ gizmo={computed_gizmo}
361
+ bind:hovered_point={tooltip_point}
362
+ {on_point_click}
363
+ on_point_hover={handle_point_hover}
364
+ bind:scene
365
+ bind:camera
366
+ bind:orbit_controls
367
+ {tooltip}
368
+ {width}
369
+ {height}
370
+ />
371
+ </Canvas>
372
+ {/if}
373
+
374
+ <!-- Control pane -->
375
+ {#if controls.show}
376
+ <ScatterPlot3DControls
377
+ toggle_props={{
378
+ ...controls.toggle_props,
379
+ style: `--ctrl-btn-right: var(--fullscreen-btn-offset, 32px); ${
380
+ controls.toggle_props?.style ?? ``
381
+ }`,
382
+ }}
383
+ pane_props={{
384
+ ...controls.pane_props,
385
+ // z-index must exceed fullscreen z-index to remain clickable in fullscreen mode
386
+ style: `--pane-z-index: var(--z-index-overlay-dialog, 100000002); ${
387
+ controls.pane_props?.style ?? ``
388
+ }`,
389
+ }}
390
+ bind:x_axis
391
+ bind:y_axis
392
+ bind:z_axis
393
+ bind:display
394
+ bind:camera_projection
395
+ bind:auto_rotate
396
+ {series}
397
+ {surfaces}
398
+ children={controls_extra}
399
+ />
400
+ {/if}
401
+
402
+ <!-- Color Bar -->
403
+ {#if color_bar && all_color_values.length > 0}
404
+ {@const color_domain = [
405
+ normalized_color_scale.value_range?.[0] ?? auto_color_range[0],
406
+ normalized_color_scale.value_range?.[1] ?? auto_color_range[1],
407
+ ] as Vec2}
408
+ <ColorBar
409
+ tick_labels={4}
410
+ tick_side="primary"
411
+ {color_scale_fn}
412
+ color_scale_domain={color_domain}
413
+ scale_type={normalized_color_scale.type}
414
+ range={color_domain?.every((val) => val != null) ? color_domain : undefined}
415
+ wrapper_style="position: absolute; bottom: 2em; left: 2em; {color_bar?.wrapper_style ?? ``}"
416
+ bar_style="width: 200px; height: 16px; {color_bar?.style ?? ``}"
417
+ {...color_bar}
418
+ />
419
+ {/if}
420
+
421
+ <!-- Legend - positioned below controls to avoid overlap -->
422
+ {#if legend != null && legend_data.length > 1}
423
+ <PlotLegend
424
+ series_data={legend_data}
425
+ on_toggle={toggle_series_visibility}
426
+ active_series_idx={tooltip_point?.series_idx ?? null}
427
+ draggable={legend?.draggable ?? true}
428
+ {...legend}
429
+ style={`position: absolute; top: 2.5em; right: 1em; ${legend?.style ?? ``}`}
430
+ />
431
+ {/if}
432
+
433
+ <!-- User-provided children -->
434
+ {@render children?.({ height, width, fullscreen })}
435
+ {/if}
436
+ </div>
437
+
438
+ <style>
439
+ div.scatter-3d {
440
+ position: relative;
441
+ width: var(--scatter3d-width, 100%);
442
+ height: var(--scatter3d-height, auto);
443
+ min-height: var(--scatter3d-min-height, 400px);
444
+ container-type: size;
445
+ container-name: scatter-plot-3d;
446
+ z-index: var(--scatter3d-z-index);
447
+ flex: var(--scatter3d-flex, 1);
448
+ display: var(--scatter3d-display, flex);
449
+ flex-direction: column;
450
+ background: var(--scatter3d-bg, var(--plot-bg));
451
+ border-radius: var(--scatter3d-border-radius, var(--border-radius, 3pt));
452
+ overflow: hidden;
453
+ }
454
+ div.scatter-3d.fullscreen {
455
+ position: fixed;
456
+ top: 0;
457
+ left: 0;
458
+ width: 100vw !important;
459
+ height: 100vh !important;
460
+ z-index: var(--scatter3d-fullscreen-z-index, var(--z-index-overlay-nav, 100000001));
461
+ margin: 0;
462
+ border-radius: 0;
463
+ max-height: none !important;
464
+ overflow: hidden;
465
+ /* Add padding to prevent titles from being cropped at top */
466
+ padding-top: var(--plot-fullscreen-padding-top, 2em);
467
+ box-sizing: border-box;
468
+ }
469
+ /* Threlte Canvas container needs flex: 1 to fill available space in flex layout
470
+ Fallback for browsers without :has() - targets any direct child div */
471
+ div.scatter-3d > :global(div) {
472
+ flex: 1;
473
+ display: flex;
474
+ flex-direction: column;
475
+ }
476
+ /* Modern browsers: more specific selector using :has() */
477
+ @supports selector(:has(> canvas)) {
478
+ div.scatter-3d > :global(div:not(:has(> canvas))) {
479
+ flex: initial;
480
+ display: initial;
481
+ flex-direction: initial;
482
+ }
483
+ }
484
+ div.scatter-3d :global(canvas) {
485
+ width: 100% !important;
486
+ height: 100% !important;
487
+ flex: 1;
488
+ outline: none;
489
+ }
490
+ /* Ensure gizmo is clickable above other overlay elements (ColorBar, Legend, etc.)
491
+ Use !important to override inline z-index: 1000 set by three-viewport-gizmo */
492
+ div.scatter-3d :global(.scatter3d-gizmo) {
493
+ z-index: 10000 !important;
494
+ pointer-events: auto !important;
495
+ }
496
+ .header-controls {
497
+ position: absolute;
498
+ top: var(--ctrl-btn-top, 5pt);
499
+ right: var(--fullscreen-btn-right, 4px);
500
+ z-index: var(--fullscreen-btn-z-index, 10);
501
+ display: flex;
502
+ align-items: center;
503
+ gap: 8px;
504
+ }
505
+ .header-controls :global(.fullscreen-toggle) {
506
+ position: static;
507
+ opacity: 1;
508
+ }
509
+ /* Position the pane toggle in top right, next to fullscreen button */
510
+ div.scatter-3d :global(.pane-toggle) {
511
+ position: absolute;
512
+ top: var(--ctrl-btn-top, 5pt);
513
+ right: var(--ctrl-btn-right, 36px);
514
+ z-index: var(--pane-toggle-z-index, 10);
515
+ }
516
+ /* Hide controls on default, show on hover */
517
+ div.scatter-3d :global(.pane-toggle),
518
+ div.scatter-3d .header-controls {
519
+ opacity: 0;
520
+ transition: opacity 0.2s, background-color 0.2s;
521
+ }
522
+ div.scatter-3d:hover :global(.pane-toggle),
523
+ div.scatter-3d:hover .header-controls,
524
+ div.scatter-3d :global(.pane-toggle:focus-visible),
525
+ div.scatter-3d :global(.pane-toggle[aria-expanded='true']),
526
+ div.scatter-3d .header-controls:focus-within {
527
+ opacity: 1;
528
+ }
529
+ </style>